[1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate

C27H27N3O4S — CID 2866482

IUPAC[1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate
SMILESCCOc1cccc(N2C(=O)CC(S/C(=N/Cc3ccc(OC)cc3)Nc3ccccc3)C2=O)c1
InChIInChI=1S/C27H27N3O4S/c1-3-34-23-11-7-10-21(16-23)30-25(31)17-24(26(30)32)35-27(29-20-8-5-4-6-9-20)28-18-19-12-14-22(33-2)15-13-19/h4-16,24H,3,17-18H2,1-2H3,(H,28,29)
InChIKeyKOIWQBQFXAHZDK-UHFFFAOYSA-N
MW489.60 g/mol
LogP5.13
Rot. Bonds8

About [1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate

[1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate (PubChem CID 2866482) has the molecular formula C27H27N3O4S and a molecular weight of 489.60 g/mol. Its IUPAC name is [1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate.

Molecular Properties

Compound Name[1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate
PubChem CID2866482
Molecular FormulaC27H27N3O4S
Molecular Weight489.60 g/mol
Exact Mass489.17
IUPAC Name[1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate
SMILESCCOc1cccc(N2C(=O)CC(S/C(=N/Cc3ccc(OC)cc3)Nc3ccccc3)C2=O)c1
InChIInChI=1S/C27H27N3O4S/c1-3-34-23-11-7-10-21(16-23)30-25(31)17-24(26(30)32)35-27(29-20-8-5-4-6-9-20)28-18-19-12-14-22(33-2)15-13-19/h4-16,24H,3,17-18H2,1-2H3,(H,28,29)
InChIKeyKOIWQBQFXAHZDK-UHFFFAOYSA-N
XLogP5.13
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.60
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate
CID 6344112
[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate
CID 2222690
[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-benzyl-N-(4-fluorophenyl)carbamimidothioate
CID 2872757
4-[(3S)-3-[N-(4-chlorophenyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 98053184
[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N'-benzyl-N-(4-fluorophenyl)carbamimidothioate
CID 51446071
[(3S)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(3,5-dichlorophenyl)-N'-methylcarbamimidothioate
CID 6342213
[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-chlorophenyl)-N'-ethylcarbamimidothioate
CID 19577622
[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-chlorophenyl)-N'-ethylcarbamimidothioate
CID 40557613
[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N'-ethyl-N-(4-methoxyphenyl)carbamimidothioate
CID 4059183
[1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-chlorophenyl)-N'-[(4-methoxyphenyl)methyl]carbamimidothioate
CID 3516238
[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-ethyl-N-(4-fluorophenyl)carbamimidothioate
CID 2162245
methyl 4-[(3S)-3-[N'-benzyl-N-(4-chlorophenyl)carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 6341836

Frequently Asked Questions

What is the IUPAC name of [1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate?
The IUPAC name of [1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate (CID 2866482) is [1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate.
What is the SMILES notation for [1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate?
The canonical SMILES for [1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate is CCOc1cccc(N2C(=O)CC(S/C(=N/Cc3ccc(OC)cc3)Nc3ccccc3)C2=O)c1.
What is the InChIKey of [1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate?
The InChIKey is KOIWQBQFXAHZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4S/c1-3-34-23-11-7-10-21(16-23)30-25(31)17-24(26(30)32)35-27(29-20-8-5-4-6-9-20)28-18-19-12-14-22(33-2)15-13-19/h4-16,24H,3,17-18H2,1-2H3,(H,28,29).
What are the key properties of [1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate?
[1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate has a molecular weight of 489.60 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate is sourced from PubChem (CID 2866482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).